scholarly journals Triazine-based molecular glasses frustrate the crystallization of barbiturates

CrystEngComm ◽  
2019 ◽  
Vol 21 (11) ◽  
pp. 1734-1741 ◽  
Author(s):  
Audrey Laventure ◽  
Dominic Lauzon ◽  
Christian Pellerin ◽  
Olivier Lebel
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Molecular Glasses

Hydrogen bonding is a key element in crystal engineering to direct crystal packing. Here, hydrogen bonding with molecular glasses is rather exploited to thwart crystallization.

scholarly journals One-Dimensional Organic–Inorganic Material (C6H9N2)2BiCl5: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations

2021 ◽  
Vol 22 (4) ◽  
pp. 2030
Author(s):  
Hela Ferjani ◽  
Hammouda Chebbi ◽  
Mohammed Fettouhi
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Crystal Packing ◽  
Diffuse Reflectance Spectrum ◽  
Enrichment Ratio ◽  
One Dimensional ◽  
Organic Part ◽  
Fukui Indices ◽  
The Stability ◽  
The One

The new organic–inorganic compound (C6H9N2)2BiCl5 (I) has been grown by the solvent evaporation method. The one-dimensional (1D) structure of the allylimidazolium chlorobismuthate (I) has been determined by single crystal X-ray diffraction. It crystallizes in the centrosymmetric space group C2/c and consists of 1-allylimidazolium cations and (1D) chains of the anion BiCl52−, built up of corner-sharing [BiCl63−] octahedra which are interconnected by means of hydrogen bonding contacts N/C–H⋯Cl. The intermolecular interactions were quantified using Hirshfeld surface analysis and the enrichment ratio established that the most important role in the stability of the crystal structure was provided by hydrogen bonding and H···H interactions. The highest value of E was calculated for the contact N⋯C (6.87) followed by C⋯C (2.85) and Bi⋯Cl (2.43). These contacts were favored and made the main contribution to the crystal packing. The vibrational modes were identified and assigned by infrared and Raman spectroscopy. The optical band gap (Eg = 3.26 eV) was calculated from the diffuse reflectance spectrum and showed that we can consider the material as a semiconductor. The density functional theory (DFT) has been used to determine the calculated gap, which was about 3.73 eV, and to explain the electronic structure of the title compound, its optical properties, and the stability of the organic part by the calculation of HOMO and LUMO energy and the Fukui indices.

Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea

2016 ◽  
Vol 72 (9) ◽  
pp. 692-696 ◽  
Author(s):  
Christina A. Capacci-Daniel ◽  
Jeffery A. Bertke ◽  
Shoaleh Dehghan ◽  
Rupa Hiremath-Darji ◽  
Jennifer A. Swift
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Engineering ◽  
Structural Motif ◽  
Parallel Orientation ◽  
One Dimensional ◽  
Monoclinic Form ◽  
Engineering Studies ◽  
Hydrogen Bonded

Hydrogen bonding between urea functionalities is a common structural motif employed in crystal-engineering studies. Crystallization of 1,3-bis(3-fluorophenyl)urea, C13H10F2N2O, from many solvents yielded concomitant mixtures of at least two polymorphs. In the monoclinic form, one-dimensional chains of hydrogen-bonded urea molecules align in an antiparallel orientation, as is typical of many diphenylureas. In the orthorhombic form, one-dimensional chains of hydrogen-bonded urea molecules have a parallel orientation rarely observed in symmetrically substituted diphenylureas.

The chemistry of aliphatic unconjugated nitramines. II. Intramolecular properties and crystal packing

1969 ◽  
Vol 22 (12) ◽  
pp. 2505 ◽  
Author(s):  
J Stals
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Dipole Moments ◽  
Molecular Crystals ◽  
Bond Orders ◽  
Bond Energies ◽  
Electric Dipole Moments ◽  
Charge Distributions ◽  
Hydrogen Bonding Interactions ◽  
Vb Structures

The VESCF(BJ)-MO electric dipole moments, molecular ionization potentials, electronic bond energies, charge distributions, and bond orders for nitramide, N-methylnitramine, and s- and as-N,N- dimethylnitramines are reported. The packing of nitramide, RDX, and HNX in their molecular crystals is rationalized in terms of electrostatic and hydrogen-bonding interactions. Simple VB structures do not readily predict their calculated MO charge distributions and bond orders.

Organic crystal engineering with piperazine-2,5-diones. 2. Crystal packing of weakly dipolar piperazinediones derived from 2-amino-4-bromo-7-methoxyindan-2-carboxylic acid

Tetrahedron ◽  
1999 ◽  
Vol 55 (50) ◽  
pp. 14301-14322 ◽  
Author(s):  
Lawrence J. Williams ◽  
B. Jagadish ◽  
Michael G. Lansdown ◽  
Michael D. Carducci ◽  
Eugene A. Mash
Keyword(s):  
Carboxylic Acid ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Organic Crystal

scholarly journals Crystal structure of 2-(2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)acetonitrile

2015 ◽  
Vol 71 (10) ◽  
pp. o792-o793
Author(s):  
K. Priya ◽  
K. Saravanan ◽  
S. Kabilan ◽  
S. Selvanayagam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Chair Conformation ◽  
Equatorial Orientation ◽  
Amino Group ◽  
Phenyl Rings

In the title 3-azabicyclononane derivative, C22H22N2, both the fused piperidine and cyclohexane rings adopt a chair conformation. The phenyl rings attached to the central azabicylononane fragment in an equatorial orientation are inclined to each other at 23.7 (1)°. The amino group is not involved in any hydrogen bonding, so the crystal packing is stabilized only by van der Waals forces.

scholarly journals Melt-Quenched Porous Organic Cage Glasses

2021 ◽  
Author(s):  
Michael C. Brand ◽  
Francesca Greenwell ◽  
Rob Clowes ◽  
Benjamin Egleston ◽  
Aiting Kai ◽  
...  
Keyword(s):  
Crystal Engineering ◽  
Molecular Glasses ◽  
Crystalline Materials ◽  
Gas Uptake ◽  
Glass Forming ◽  
Soluble Glass ◽  
Alternative Approach ◽  
Liquid States ◽  
Forming Behaviour ◽  
Molecular Nature

The discrete molecular nature of porous organic cages (POCs) has allowed us to direct the formation of crystalline materials by crystal engineering. It has also been possible to create porous amorphous solids by deliberately disrupting the crystalline packing, either with chemical modification or by processing. More recently, organic cages were used to form isotropic porous liquids. However, the connection between solid and liquid states of POCs, and the glass state, are almost completely unexplored. Here, we investigate the melting and glass-forming behaviour of a range of organic cages, including both shape-persistent POCs formed by imine condensation, and reduced and synthetically post-modified amine POCs that are more flexible and lack shape-persistence. The organic cages exhibited melting and quenching of the resultant liquids provides molecular glasses. One of these molecular glasses exhibited improved gas uptake for both CO2 and CH4 compared to the starting amorphous cage. In addition, foaming of the liquid in one case resulted in a more stable and less soluble glass, which demonstrates the potential for an alternative approach to forming materials such as membranes without solution processing.

scholarly journals Crystal structure of 2-hydroxy-2-phenylacetophenone oxime

2021 ◽  
Vol 77 (1) ◽  
pp. 66-69
Author(s):  
Nurcan Akduran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Oxime Group ◽  
Phenyl Rings ◽  
Ring Interaction ◽  
Van Der Waals Contacts

The title compound [systematic name: 2-(N-hydroxyimino)-1,2-diphenylethanol], C14H13NO2, consists of hydroxy phenylacetophenone and oxime units, in which the phenyl rings are oriented at a dihedral angle of 80.54 (7)°. In the crystal, intermolecular O—HOxm...NOxm, O—HHydr...OHydr, O—H′Hydr...OHydr and O—HOxm...OHydr hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π contacts between inversion-related of the phenyl ring adjacent to the oxime group have a centroid–centroid separation of 3.904 (3) Å and a weak C—H...π(ring) interaction is also observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.4%) and H...C/C...H (26.4%) contacts. Hydrogen bonding and van der Waals contacts are the dominant interactions in the crystal packing.

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Suresh Suganya ◽  
Kandasamy Saravanan ◽  
Ramakrishnan Jaganathan ◽  
Poomani Kumaradhas
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Hippuric Acid ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Salt Formation ◽  
Aminosalicylic Acid ◽  
Dispersion Interactions ◽  
Supramolecular Architectures ◽  
Quantitative Contributions

The intermolecular interactions and salt formation of acridine with 4-aminosalicylic acid, 5-chlorosalicylic acid and hippuric acid were investigated. The salts obtained were acridin-1-ium 4-aminosalicylate (4-amino-2-hydroxybenzoate), C13H10N+·C7H6NO3 − (I), acridin-1-ium 5-chlorosalicylate (5-chloro-2-hydroxybenzoate), C13H10N+·C7H4ClO3 − (II), and acridin-1-ium hippurate (2-benzamidoacetate) monohydrate, C13H10N+·C9H8NO3 −·H2O (III). Acridine is involved in strong intermolecular interactions with the hydroxy group of the three acids, enabling it to form supramolecular assemblies. Hirshfeld surfaces, fingerprint plots and enrichment ratios were generated and investigated, and the intermolecular interactions were analyzed, revealing their quantitative contributions in the crystal packing of salts I, II and III. A quantum theory of atoms in molecules (QTAIM) analysis shows the charge–density distribution of the intermolecular interactions. The isosurfaces of the noncovalent interactions were studied, which allows visualization of where the hydrogen-bonding and dispersion interactions contribute within the crystal.

scholarly journals Corymbolone

2014 ◽  
Vol 70 (7) ◽  
pp. o758-o758 ◽  
Author(s):  
Stacey Burrett ◽  
Dennis K. Taylor ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Chair Conformation ◽  
Compound C ◽  
The Mean

The title compound, C15H24O2[systematic name: (4S,4aR,6R,8aR)-4a-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one], features two edge-shared six-membered rings with the hydroxyl and methyl substituents at this bridge beingtrans. One adopts a flattened chair conformation with the C atoms bearing the carbonyl and methyl substituents lying 0.5227 (16) and 0.6621 (15) Å, respectively, above and below the mean plane through the remaining four C atoms (r.m.s. deviation = 0.0145 Å). The second ring, bearing the prop-1-en-2-yl group, has a chair conformation. Supramolecular helical chains along thebaxis are found in the crystal packing, which are sustained by hydroxy–carbonyl O—H...O hydrogen bonding.

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